USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 ASN : amide:sc= 0.58 K(o=1.3,f=-3.3!) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 166:sc= 0.713 (180deg=-0.778) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 171:sc= -0.0102 (180deg=-0.137) USER MOD Single : A 3 ASN : amide:sc= -0.932 K(o=-0.93,f=-3.7!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.932 K(o=-0.93,f=-0.071) USER MOD Single : A 6 LYS NZ :NH3+ -143:sc= -0.421 (180deg=-1.73!) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000774) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -39:sc= 0.228 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.012 7.522 -4.142 1.00 0.00 N ATOM 2 CA LYS A 1 -19.837 6.654 -4.374 1.00 0.00 C ATOM 3 C LYS A 1 -19.456 5.907 -3.103 1.00 0.00 C ATOM 4 O LYS A 1 -18.604 6.355 -2.336 1.00 0.00 O ATOM 5 CB LYS A 1 -18.648 7.481 -4.871 1.00 0.00 C ATOM 6 CG LYS A 1 -18.787 7.941 -6.315 1.00 0.00 C ATOM 7 CD LYS A 1 -17.556 8.701 -6.793 1.00 0.00 C ATOM 8 CE LYS A 1 -16.293 7.852 -6.721 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.411 6.590 -7.501 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.254 8.021 -5.022 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.820 6.940 -3.841 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.790 8.216 -3.400 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.103 5.924 -5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.530 8.355 -4.230 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.738 6.889 -4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.951 7.075 -6.957 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -19.666 8.579 -6.409 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.711 9.032 -7.820 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.425 9.597 -6.186 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.448 8.430 -7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.078 7.613 -5.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.483 6.123 -7.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.094 5.958 -7.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.738 6.806 -8.464 1.00 0.00 H new ATOM 25 N ILE A 2 -20.096 4.768 -2.884 1.00 0.00 N ATOM 26 CA ILE A 2 -19.816 3.940 -1.731 1.00 0.00 C ATOM 27 C ILE A 2 -19.122 2.656 -2.167 1.00 0.00 C ATOM 28 O ILE A 2 -19.536 2.016 -3.136 1.00 0.00 O ATOM 29 CB ILE A 2 -21.108 3.579 -0.974 1.00 0.00 C ATOM 30 CG1 ILE A 2 -21.779 4.839 -0.421 1.00 0.00 C ATOM 31 CG2 ILE A 2 -20.795 2.600 0.141 1.00 0.00 C ATOM 32 CD1 ILE A 2 -23.120 4.583 0.231 1.00 0.00 C ATOM 0 H ILE A 2 -20.820 4.397 -3.500 1.00 0.00 H new ATOM 0 HA ILE A 2 -19.167 4.508 -1.065 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.804 3.107 -1.668 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -21.114 5.303 0.308 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -21.911 5.554 -1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.713 2.349 0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -20.361 1.694 -0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -20.086 3.053 0.834 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -23.532 5.523 0.598 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -23.803 4.148 -0.499 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -22.993 3.893 1.065 1.00 0.00 H new ATOM 44 N ASN A 3 -18.070 2.287 -1.456 1.00 0.00 N ATOM 45 CA ASN A 3 -17.339 1.066 -1.746 1.00 0.00 C ATOM 46 C ASN A 3 -16.551 0.628 -0.530 1.00 0.00 C ATOM 47 O ASN A 3 -15.520 1.214 -0.188 1.00 0.00 O ATOM 48 CB ASN A 3 -16.411 1.267 -2.933 1.00 0.00 C ATOM 49 CG ASN A 3 -15.574 0.042 -3.254 1.00 0.00 C ATOM 50 OD1 ASN A 3 -15.961 -1.091 -2.964 1.00 0.00 O ATOM 51 ND2 ASN A 3 -14.425 0.263 -3.874 1.00 0.00 N ATOM 0 H ASN A 3 -17.701 2.820 -0.668 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.056 0.285 -2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.004 1.533 -3.808 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.748 2.108 -2.729 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -13.824 -0.521 -4.129 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.141 1.217 -4.096 1.00 0.00 H new ATOM 58 N LYS A 4 -17.035 -0.423 0.094 1.00 0.00 N ATOM 59 CA LYS A 4 -16.471 -0.905 1.342 1.00 0.00 C ATOM 60 C LYS A 4 -15.360 -1.895 1.068 1.00 0.00 C ATOM 61 O LYS A 4 -14.504 -2.129 1.918 1.00 0.00 O ATOM 62 CB LYS A 4 -17.554 -1.543 2.217 1.00 0.00 C ATOM 63 CG LYS A 4 -18.649 -0.573 2.636 1.00 0.00 C ATOM 64 CD LYS A 4 -18.081 0.594 3.424 1.00 0.00 C ATOM 65 CE LYS A 4 -19.168 1.557 3.867 1.00 0.00 C ATOM 66 NZ LYS A 4 -18.617 2.670 4.682 1.00 0.00 N ATOM 0 H LYS A 4 -17.828 -0.968 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.055 -0.055 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.005 -2.374 1.674 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.089 -1.960 3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.165 -0.200 1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.390 -1.097 3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.550 0.218 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.352 1.125 2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.674 1.963 2.991 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.918 1.018 4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.388 3.307 4.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.156 2.284 5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -17.920 3.199 4.120 1.00 0.00 H new ATOM 80 N GLN A 5 -15.363 -2.456 -0.130 1.00 0.00 N ATOM 81 CA GLN A 5 -14.302 -3.354 -0.546 1.00 0.00 C ATOM 82 C GLN A 5 -12.985 -2.589 -0.607 1.00 0.00 C ATOM 83 O GLN A 5 -11.918 -3.132 -0.319 1.00 0.00 O ATOM 84 CB GLN A 5 -14.625 -3.963 -1.906 1.00 0.00 C ATOM 85 CG GLN A 5 -13.597 -4.977 -2.379 1.00 0.00 C ATOM 86 CD GLN A 5 -13.456 -6.169 -1.446 1.00 0.00 C ATOM 87 OE1 GLN A 5 -12.379 -6.750 -1.325 1.00 0.00 O ATOM 88 NE2 GLN A 5 -14.540 -6.556 -0.793 1.00 0.00 N ATOM 0 H GLN A 5 -16.089 -2.305 -0.830 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.213 -4.164 0.178 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.602 -4.445 -1.856 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.701 -3.164 -2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.876 -5.332 -3.371 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.630 -4.485 -2.477 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.417 -6.051 -0.917 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.498 -7.359 -0.166 1.00 0.00 H new ATOM 97 N LYS A 6 -13.082 -1.311 -0.960 1.00 0.00 N ATOM 98 CA LYS A 6 -11.927 -0.428 -0.995 1.00 0.00 C ATOM 99 C LYS A 6 -11.261 -0.338 0.366 1.00 0.00 C ATOM 100 O LYS A 6 -10.043 -0.230 0.460 1.00 0.00 O ATOM 101 CB LYS A 6 -12.330 0.962 -1.466 1.00 0.00 C ATOM 102 CG LYS A 6 -11.282 2.019 -1.165 1.00 0.00 C ATOM 103 CD LYS A 6 -11.512 3.290 -1.960 1.00 0.00 C ATOM 104 CE LYS A 6 -12.501 4.228 -1.281 1.00 0.00 C ATOM 105 NZ LYS A 6 -13.890 3.694 -1.257 1.00 0.00 N ATOM 0 H LYS A 6 -13.958 -0.863 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.211 -0.850 -1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.514 0.936 -2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.269 1.243 -0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.296 2.250 -0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.292 1.623 -1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.562 3.806 -2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.882 3.033 -2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.172 4.415 -0.259 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.496 5.188 -1.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.564 4.474 -1.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.007 2.996 -2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.071 3.239 -0.340 1.00 0.00 H new ATOM 119 N ILE A 7 -12.059 -0.384 1.421 1.00 0.00 N ATOM 120 CA ILE A 7 -11.520 -0.342 2.771 1.00 0.00 C ATOM 121 C ILE A 7 -10.544 -1.498 3.019 1.00 0.00 C ATOM 122 O ILE A 7 -9.565 -1.347 3.753 1.00 0.00 O ATOM 123 CB ILE A 7 -12.628 -0.330 3.839 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.287 1.042 3.862 1.00 0.00 C ATOM 125 CG2 ILE A 7 -12.065 -0.660 5.211 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.539 1.132 3.043 1.00 0.00 C ATOM 0 H ILE A 7 -13.076 -0.450 1.370 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.971 0.595 2.859 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.367 -1.090 3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.521 1.304 4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.574 1.782 3.499 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.869 -0.645 5.947 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.611 -1.651 5.189 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.311 0.079 5.482 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.947 2.140 3.112 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.310 0.903 2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.272 0.418 3.419 1.00 0.00 H new ATOM 138 N LYS A 8 -10.783 -2.641 2.384 1.00 0.00 N ATOM 139 CA LYS A 8 -9.858 -3.762 2.510 1.00 0.00 C ATOM 140 C LYS A 8 -8.760 -3.611 1.495 1.00 0.00 C ATOM 141 O LYS A 8 -7.615 -3.934 1.762 1.00 0.00 O ATOM 142 CB LYS A 8 -10.505 -5.126 2.283 1.00 0.00 C ATOM 143 CG LYS A 8 -11.761 -5.397 3.090 1.00 0.00 C ATOM 144 CD LYS A 8 -12.939 -4.632 2.535 1.00 0.00 C ATOM 145 CE LYS A 8 -14.258 -5.258 2.941 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.487 -5.205 4.410 1.00 0.00 N ATOM 0 H LYS A 8 -11.593 -2.815 1.788 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.489 -3.734 3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.747 -5.222 1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.772 -5.899 2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.980 -6.465 3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.597 -5.114 4.130 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.902 -3.601 2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.872 -4.599 1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.073 -4.744 2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.280 -6.296 2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.409 -5.630 4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.735 -5.733 4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.477 -4.215 4.727 1.00 0.00 H new ATOM 160 N ASN A 9 -9.127 -3.124 0.322 1.00 0.00 N ATOM 161 CA ASN A 9 -8.183 -2.987 -0.770 1.00 0.00 C ATOM 162 C ASN A 9 -7.108 -1.965 -0.445 1.00 0.00 C ATOM 163 O ASN A 9 -5.925 -2.214 -0.649 1.00 0.00 O ATOM 164 CB ASN A 9 -8.895 -2.606 -2.063 1.00 0.00 C ATOM 165 CG ASN A 9 -9.207 -3.810 -2.923 1.00 0.00 C ATOM 166 OD1 ASN A 9 -8.433 -4.770 -2.980 1.00 0.00 O ATOM 167 ND2 ASN A 9 -10.348 -3.777 -3.586 1.00 0.00 N ATOM 0 H ASN A 9 -10.075 -2.817 0.103 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.703 -3.956 -0.909 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.821 -2.083 -1.825 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.272 -1.911 -2.627 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.619 -4.565 -4.174 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.958 -2.963 -3.510 1.00 0.00 H new ATOM 174 N GLY A 10 -7.524 -0.820 0.077 1.00 0.00 N ATOM 175 CA GLY A 10 -6.578 0.195 0.495 1.00 0.00 C ATOM 176 C GLY A 10 -5.756 -0.271 1.668 1.00 0.00 C ATOM 177 O GLY A 10 -4.629 0.178 1.865 1.00 0.00 O ATOM 0 H GLY A 10 -8.504 -0.575 0.219 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.919 0.445 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.114 1.106 0.763 1.00 0.00 H new ATOM 181 N ALA A 11 -6.320 -1.189 2.436 1.00 0.00 N ATOM 182 CA ALA A 11 -5.608 -1.811 3.537 1.00 0.00 C ATOM 183 C ALA A 11 -4.703 -2.928 3.015 1.00 0.00 C ATOM 184 O ALA A 11 -3.692 -3.266 3.624 1.00 0.00 O ATOM 185 CB ALA A 11 -6.600 -2.343 4.560 1.00 0.00 C ATOM 0 H ALA A 11 -7.277 -1.521 2.314 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.979 -1.067 4.025 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.059 -2.809 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.205 -1.521 4.942 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.248 -3.082 4.088 1.00 0.00 H new ATOM 191 N LYS A 12 -5.074 -3.479 1.862 1.00 0.00 N ATOM 192 CA LYS A 12 -4.320 -4.554 1.232 1.00 0.00 C ATOM 193 C LYS A 12 -3.150 -3.987 0.432 1.00 0.00 C ATOM 194 O LYS A 12 -2.078 -4.587 0.362 1.00 0.00 O ATOM 195 CB LYS A 12 -5.273 -5.424 0.386 1.00 0.00 C ATOM 196 CG LYS A 12 -4.694 -5.990 -0.899 1.00 0.00 C ATOM 197 CD LYS A 12 -4.759 -4.960 -2.006 1.00 0.00 C ATOM 198 CE LYS A 12 -4.888 -5.601 -3.375 1.00 0.00 C ATOM 199 NZ LYS A 12 -6.134 -6.406 -3.493 1.00 0.00 N ATOM 0 H LYS A 12 -5.903 -3.193 1.341 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.882 -5.202 1.991 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.618 -6.254 1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.150 -4.828 0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.660 -6.294 -0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.246 -6.883 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.608 -4.298 -1.835 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.862 -4.342 -1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.882 -4.826 -4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.024 -6.239 -3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.309 -6.630 -4.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.029 -7.289 -2.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.936 -5.862 -3.114 1.00 0.00 H new ATOM 213 N LYS A 13 -3.350 -2.816 -0.153 1.00 0.00 N ATOM 214 CA LYS A 13 -2.285 -2.121 -0.829 1.00 0.00 C ATOM 215 C LYS A 13 -1.540 -1.273 0.169 1.00 0.00 C ATOM 216 O LYS A 13 -0.539 -0.696 -0.152 1.00 0.00 O ATOM 217 CB LYS A 13 -2.809 -1.223 -1.936 1.00 0.00 C ATOM 218 CG LYS A 13 -3.695 -0.120 -1.400 1.00 0.00 C ATOM 219 CD LYS A 13 -3.206 1.264 -1.781 1.00 0.00 C ATOM 220 CE LYS A 13 -4.064 2.318 -1.109 1.00 0.00 C ATOM 221 NZ LYS A 13 -3.526 3.693 -1.292 1.00 0.00 N ATOM 0 H LYS A 13 -4.248 -2.332 -0.169 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.629 -2.868 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.969 -0.784 -2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.370 -1.822 -2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.708 -0.259 -1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.746 -0.196 -0.314 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.165 1.386 -1.483 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.244 1.387 -2.863 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.075 2.270 -1.513 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.136 2.098 -0.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.148 4.376 -0.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.571 3.750 -0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.482 3.916 -2.307 1.00 0.00 H new ATOM 235 N ALA A 14 -2.046 -1.173 1.380 1.00 0.00 N ATOM 236 CA ALA A 14 -1.279 -0.535 2.439 1.00 0.00 C ATOM 237 C ALA A 14 -0.067 -1.396 2.729 1.00 0.00 C ATOM 238 O ALA A 14 0.946 -0.932 3.241 1.00 0.00 O ATOM 239 CB ALA A 14 -2.116 -0.349 3.692 1.00 0.00 C ATOM 0 H ALA A 14 -2.966 -1.516 1.657 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.967 0.458 2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.514 0.130 4.464 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.978 0.277 3.464 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.457 -1.321 4.049 1.00 0.00 H new ATOM 245 N LEU A 15 -0.210 -2.663 2.380 1.00 0.00 N ATOM 246 CA LEU A 15 0.865 -3.630 2.447 1.00 0.00 C ATOM 247 C LEU A 15 1.550 -3.723 1.087 1.00 0.00 C ATOM 248 O LEU A 15 2.758 -3.925 0.990 1.00 0.00 O ATOM 249 CB LEU A 15 0.271 -4.977 2.826 1.00 0.00 C ATOM 250 CG LEU A 15 -0.820 -4.895 3.889 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.618 -6.183 3.934 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.222 -4.587 5.254 1.00 0.00 C ATOM 0 H LEU A 15 -1.089 -3.051 2.038 1.00 0.00 H new ATOM 0 HA LEU A 15 1.604 -3.329 3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.141 -5.446 1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.069 -5.626 3.188 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.495 -4.082 3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.391 -6.105 4.698 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.083 -6.357 2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.954 -7.014 4.173 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.018 -4.533 5.996 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.479 -5.375 5.530 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.302 -3.632 5.214 1.00 0.00 H new ATOM 264 N GLY A 16 0.751 -3.551 0.037 1.00 0.00 N ATOM 265 CA GLY A 16 1.258 -3.615 -1.316 1.00 0.00 C ATOM 266 C GLY A 16 2.110 -2.416 -1.641 1.00 0.00 C ATOM 267 O GLY A 16 3.211 -2.541 -2.170 1.00 0.00 O ATOM 0 H GLY A 16 -0.250 -3.366 0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.844 -4.525 -1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.425 -3.672 -2.016 1.00 0.00 H new ATOM 271 N VAL A 17 1.595 -1.252 -1.294 1.00 0.00 N ATOM 272 CA VAL A 17 2.283 0.007 -1.543 1.00 0.00 C ATOM 273 C VAL A 17 3.404 0.192 -0.543 1.00 0.00 C ATOM 274 O VAL A 17 4.376 0.891 -0.798 1.00 0.00 O ATOM 275 CB VAL A 17 1.313 1.204 -1.477 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.048 1.657 -0.050 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.809 2.355 -2.339 1.00 0.00 C ATOM 0 H VAL A 17 0.691 -1.149 -0.833 1.00 0.00 H new ATOM 0 HA VAL A 17 2.699 -0.032 -2.550 1.00 0.00 H new ATOM 0 HB VAL A 17 0.359 0.864 -1.879 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.359 2.502 -0.058 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.608 0.836 0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.986 1.958 0.416 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.107 3.186 -2.275 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.788 2.679 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.888 2.026 -3.375 1.00 0.00 H new ATOM 287 N ALA A 18 3.259 -0.455 0.596 1.00 0.00 N ATOM 288 CA ALA A 18 4.338 -0.508 1.574 1.00 0.00 C ATOM 289 C ALA A 18 5.543 -1.217 0.965 1.00 0.00 C ATOM 290 O ALA A 18 6.691 -0.969 1.327 1.00 0.00 O ATOM 291 CB ALA A 18 3.897 -1.220 2.840 1.00 0.00 C ATOM 0 H ALA A 18 2.411 -0.951 0.871 1.00 0.00 H new ATOM 0 HA ALA A 18 4.612 0.512 1.843 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.723 -1.244 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.054 -0.689 3.281 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.597 -2.240 2.598 1.00 0.00 H new ATOM 297 N SER A 19 5.261 -2.065 -0.011 1.00 0.00 N ATOM 298 CA SER A 19 6.280 -2.814 -0.709 1.00 0.00 C ATOM 299 C SER A 19 6.735 -2.000 -1.909 1.00 0.00 C ATOM 300 O SER A 19 7.559 -2.431 -2.712 1.00 0.00 O ATOM 301 CB SER A 19 5.700 -4.153 -1.156 1.00 0.00 C ATOM 302 OG SER A 19 6.695 -5.011 -1.687 1.00 0.00 O ATOM 0 H SER A 19 4.313 -2.250 -0.339 1.00 0.00 H new ATOM 0 HA SER A 19 7.133 -3.006 -0.058 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.216 -4.639 -0.309 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.930 -3.982 -1.908 1.00 0.00 H new ATOM 0 HG SER A 19 7.325 -4.488 -2.225 1.00 0.00 H new ATOM 308 N LYS A 20 6.182 -0.803 -2.015 1.00 0.00 N ATOM 309 CA LYS A 20 6.512 0.105 -3.087 1.00 0.00 C ATOM 310 C LYS A 20 7.271 1.288 -2.521 1.00 0.00 C ATOM 311 O LYS A 20 7.542 2.269 -3.216 1.00 0.00 O ATOM 312 CB LYS A 20 5.247 0.590 -3.798 1.00 0.00 C ATOM 313 CG LYS A 20 4.842 -0.240 -5.013 1.00 0.00 C ATOM 314 CD LYS A 20 4.705 -1.721 -4.696 1.00 0.00 C ATOM 315 CE LYS A 20 4.159 -2.485 -5.889 1.00 0.00 C ATOM 316 NZ LYS A 20 3.982 -3.930 -5.596 1.00 0.00 N ATOM 0 H LYS A 20 5.492 -0.439 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 20 7.132 -0.418 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.423 0.591 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.397 1.623 -4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.895 0.133 -5.402 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.584 -0.109 -5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.676 -2.127 -4.413 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.043 -1.854 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.202 -2.056 -6.186 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.837 -2.368 -6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.608 -4.412 -6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.899 -4.347 -5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.315 -4.045 -4.806 1.00 0.00 H new ATOM 330 N VAL A 21 7.597 1.181 -1.239 1.00 0.00 N ATOM 331 CA VAL A 21 8.241 2.259 -0.512 1.00 0.00 C ATOM 332 C VAL A 21 9.390 1.717 0.332 1.00 0.00 C ATOM 333 O VAL A 21 10.441 2.336 0.443 1.00 0.00 O ATOM 334 CB VAL A 21 7.239 3.014 0.396 1.00 0.00 C ATOM 335 CG1 VAL A 21 6.017 3.444 -0.393 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.825 2.175 1.597 1.00 0.00 C ATOM 0 H VAL A 21 7.422 0.347 -0.679 1.00 0.00 H new ATOM 0 HA VAL A 21 8.630 2.963 -1.248 1.00 0.00 H new ATOM 0 HB VAL A 21 7.746 3.903 0.770 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.327 3.972 0.265 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.322 4.104 -1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.523 2.565 -0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.122 2.739 2.210 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.350 1.256 1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.706 1.928 2.190 1.00 0.00 H new ATOM 346 N ALA A 22 9.193 0.540 0.905 1.00 0.00 N ATOM 347 CA ALA A 22 10.217 -0.090 1.718 1.00 0.00 C ATOM 348 C ALA A 22 11.460 -0.422 0.891 1.00 0.00 C ATOM 349 O ALA A 22 12.573 -0.076 1.294 1.00 0.00 O ATOM 350 CB ALA A 22 9.651 -1.331 2.383 1.00 0.00 C ATOM 0 H ALA A 22 8.331 0.002 0.821 1.00 0.00 H new ATOM 0 HA ALA A 22 10.528 0.612 2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.423 -1.801 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.808 -1.052 3.016 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.315 -2.032 1.619 1.00 0.00 H new ATOM 356 N PRO A 23 11.313 -1.067 -0.289 1.00 0.00 N ATOM 357 CA PRO A 23 12.460 -1.425 -1.111 1.00 0.00 C ATOM 358 C PRO A 23 13.082 -0.199 -1.758 1.00 0.00 C ATOM 359 O PRO A 23 14.262 -0.198 -2.107 1.00 0.00 O ATOM 360 CB PRO A 23 11.888 -2.365 -2.182 1.00 0.00 C ATOM 361 CG PRO A 23 10.493 -2.659 -1.753 1.00 0.00 C ATOM 362 CD PRO A 23 10.060 -1.492 -0.923 1.00 0.00 C ATOM 0 HA PRO A 23 13.251 -1.889 -0.522 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.905 -1.895 -3.165 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.476 -3.280 -2.256 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.839 -2.788 -2.615 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.449 -3.584 -1.178 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.625 -0.700 -1.533 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.309 -1.775 -0.186 1.00 0.00 H new ATOM 370 N VAL A 24 12.282 0.855 -1.901 1.00 0.00 N ATOM 371 CA VAL A 24 12.772 2.075 -2.526 1.00 0.00 C ATOM 372 C VAL A 24 13.609 2.877 -1.535 1.00 0.00 C ATOM 373 O VAL A 24 14.672 3.377 -1.876 1.00 0.00 O ATOM 374 CB VAL A 24 11.644 2.953 -3.133 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.679 2.094 -3.919 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.908 3.775 -2.088 1.00 0.00 C ATOM 0 H VAL A 24 11.309 0.888 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 24 13.398 1.767 -3.364 1.00 0.00 H new ATOM 0 HB VAL A 24 12.121 3.666 -3.806 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.893 2.721 -4.339 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.213 1.592 -4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.235 1.349 -3.259 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.132 4.368 -2.572 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.452 3.109 -1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.611 4.439 -1.586 1.00 0.00 H new ATOM 386 N VAL A 25 13.153 2.959 -0.289 1.00 0.00 N ATOM 387 CA VAL A 25 13.909 3.636 0.757 1.00 0.00 C ATOM 388 C VAL A 25 15.168 2.865 1.057 1.00 0.00 C ATOM 389 O VAL A 25 16.175 3.412 1.485 1.00 0.00 O ATOM 390 CB VAL A 25 13.067 3.801 2.031 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.892 4.400 3.159 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.875 4.681 1.724 1.00 0.00 C ATOM 0 H VAL A 25 12.264 2.565 0.020 1.00 0.00 H new ATOM 0 HA VAL A 25 14.174 4.632 0.401 1.00 0.00 H new ATOM 0 HB VAL A 25 12.724 2.820 2.359 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.270 4.505 4.048 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.735 3.745 3.381 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.263 5.380 2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.272 4.803 2.624 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.221 5.657 1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.272 4.218 0.943 1.00 0.00 H new ATOM 402 N ALA A 26 15.115 1.596 0.764 1.00 0.00 N ATOM 403 CA ALA A 26 16.266 0.740 0.871 1.00 0.00 C ATOM 404 C ALA A 26 17.262 1.040 -0.247 1.00 0.00 C ATOM 405 O ALA A 26 18.310 0.408 -0.359 1.00 0.00 O ATOM 406 CB ALA A 26 15.786 -0.683 0.846 1.00 0.00 C ATOM 0 H ALA A 26 14.270 1.123 0.443 1.00 0.00 H new ATOM 0 HA ALA A 26 16.797 0.917 1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.639 -1.356 0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.110 -0.854 1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.260 -0.873 -0.090 1.00 0.00 H new ATOM 412 N ALA A 27 16.902 2.015 -1.075 1.00 0.00 N ATOM 413 CA ALA A 27 17.784 2.536 -2.103 1.00 0.00 C ATOM 414 C ALA A 27 18.037 4.029 -1.876 1.00 0.00 C ATOM 415 O ALA A 27 19.033 4.581 -2.342 1.00 0.00 O ATOM 416 CB ALA A 27 17.180 2.299 -3.480 1.00 0.00 C ATOM 0 H ALA A 27 15.987 2.465 -1.049 1.00 0.00 H new ATOM 0 HA ALA A 27 18.738 2.012 -2.048 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.850 2.694 -4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.041 1.229 -3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.216 2.804 -3.546 1.00 0.00 H new ATOM 422 N PHE A 28 17.123 4.674 -1.155 1.00 0.00 N ATOM 423 CA PHE A 28 17.243 6.091 -0.836 1.00 0.00 C ATOM 424 C PHE A 28 18.060 6.296 0.428 1.00 0.00 C ATOM 425 O PHE A 28 18.798 7.274 0.560 1.00 0.00 O ATOM 426 CB PHE A 28 15.854 6.707 -0.668 1.00 0.00 C ATOM 427 CG PHE A 28 15.169 6.984 -1.958 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.225 6.104 -2.412 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.467 8.102 -2.717 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.579 6.309 -3.592 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.817 8.325 -3.915 1.00 0.00 C ATOM 432 CZ PHE A 28 13.866 7.422 -4.356 1.00 0.00 C ATOM 0 H PHE A 28 16.285 4.231 -0.779 1.00 0.00 H new ATOM 0 HA PHE A 28 17.759 6.585 -1.659 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.236 6.033 -0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.943 7.637 -0.106 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.988 5.230 -1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.212 8.804 -2.371 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.840 5.599 -3.932 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.050 9.200 -4.504 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.352 7.587 -5.291 1.00 0.00 H new ATOM 442 N ALA A 29 17.910 5.369 1.353 1.00 0.00 N ATOM 443 CA ALA A 29 18.621 5.411 2.612 1.00 0.00 C ATOM 444 C ALA A 29 19.957 4.701 2.485 1.00 0.00 C ATOM 445 O ALA A 29 21.009 5.317 2.641 1.00 0.00 O ATOM 446 CB ALA A 29 17.774 4.772 3.700 1.00 0.00 C ATOM 0 H ALA A 29 17.291 4.565 1.251 1.00 0.00 H new ATOM 0 HA ALA A 29 18.812 6.450 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.313 4.805 4.647 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.835 5.317 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.566 3.735 3.437 1.00 0.00 H new ATOM 452 N ARG A 30 19.924 3.412 2.175 1.00 0.00 N ATOM 453 CA ARG A 30 21.150 2.642 2.063 1.00 0.00 C ATOM 454 C ARG A 30 21.194 1.846 0.762 1.00 0.00 C ATOM 455 O ARG A 30 21.143 0.601 0.807 1.00 0.00 O ATOM 456 CB ARG A 30 21.326 1.739 3.295 1.00 0.00 C ATOM 457 CG ARG A 30 20.025 1.238 3.919 1.00 0.00 C ATOM 458 CD ARG A 30 19.354 0.165 3.078 1.00 0.00 C ATOM 459 NE ARG A 30 18.111 -0.313 3.676 1.00 0.00 N ATOM 460 CZ ARG A 30 17.674 -1.567 3.573 1.00 0.00 C ATOM 461 NH1 ARG A 30 18.386 -2.472 2.915 1.00 0.00 N ATOM 462 NH2 ARG A 30 16.521 -1.912 4.131 1.00 0.00 N ATOM 463 OXT ARG A 30 21.288 2.476 -0.312 1.00 0.00 O ATOM 0 H ARG A 30 19.069 2.884 1.999 1.00 0.00 H new ATOM 0 HA ARG A 30 21.990 3.336 2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.931 0.878 3.012 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.887 2.288 4.052 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.231 0.841 4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.340 2.076 4.047 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.147 0.562 2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.039 -0.673 2.950 1.00 0.00 H new ATOM 0 HE ARG A 30 17.545 0.352 4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.273 -2.209 2.485 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.047 -3.431 2.839 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.972 -1.218 4.637 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.184 -2.872 4.054 1.00 0.00 H new TER 477 ARG A 30